[9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

C27H40O8 — CID 162841132

IUPAC[9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1C(O)CC(CC(C)=O)C2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(O)CC(C(O)C12)C3(C)C
InChIInChI=1S/C27H40O8/c1-12(28)9-17-10-19(31)13(2)21-23(33)18-11-20(32)14(3)22(26(18,6)7)24(34-15(4)29)25(27(17,21)8)35-16(5)30/h17-21,23-25,31-33H,2,9-11H2,1,3-8H3
InChIKeyMMANBQDRSFEOMM-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.49
Rot. Bonds4

About [9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

[9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 162841132) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is [9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID162841132
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Name[9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1C(O)CC(CC(C)=O)C2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(O)CC(C(O)C12)C3(C)C
InChIInChI=1S/C27H40O8/c1-12(28)9-17-10-19(31)13(2)21-23(33)18-11-20(32)14(3)22(26(18,6)7)24(34-15(4)29)25(27(17,21)8)35-16(5)30/h17-21,23-25,31-33H,2,9-11H2,1,3-8H3
InChIKeyMMANBQDRSFEOMM-UHFFFAOYSA-N
XLogP2.49
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate with MolForge

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Related Compounds

(2,5,7,9-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78201088
[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10577146
[(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate
CID 15884916
[(2R,5S,9R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 163054061
(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78146447
(5,7,9,10,13-pentaacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl)methyl acetate
CID 78385523
[(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 101049521
[(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 100991413
[(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4-diacetyloxy-2,8,11-trihydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl] acetate
CID 14866182
[(3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 5321691
[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12-tetraacetyloxy-15-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10794393
[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',9',10'-tetraacetyloxy-1',13'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
CID 5321730

Frequently Asked Questions

What is the IUPAC name of [9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 162841132) is [9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is C=C1C(O)CC(CC(C)=O)C2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(O)CC(C(O)C12)C3(C)C.
What is the InChIKey of [9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is MMANBQDRSFEOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O8/c1-12(28)9-17-10-19(31)13(2)21-23(33)18-11-20(32)14(3)22(26(18,6)7)24(34-15(4)29)25(27(17,21)8)35-16(5)30/h17-21,23-25,31-33H,2,9-11H2,1,3-8H3.
What are the key properties of [9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 492.61 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 162841132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).